ethyl 5-[4-(benzenesulfonyloxymethyl)triazol-1-yl]pentanoate

C16H21N3O5S — CID 101345849

IUPACethyl 5-[4-(benzenesulfonyloxymethyl)triazol-1-yl]pentanoate
SMILESCCOC(=O)CCCCn1cc(COS(=O)(=O)c2ccccc2)nn1
InChIInChI=1S/C16H21N3O5S/c1-2-23-16(20)10-6-7-11-19-12-14(17-18-19)13-24-25(21,22)15-8-4-3-5-9-15/h3-5,8-9,12H,2,6-7,10-11,13H2,1H3
InChIKeyOTVJOZVZIPTSHL-UHFFFAOYSA-N
MW367.43 g/mol
LogP1.92
Rot. Bonds10

About ethyl 5-[4-(benzenesulfonyloxymethyl)triazol-1-yl]pentanoate

ethyl 5-[4-(benzenesulfonyloxymethyl)triazol-1-yl]pentanoate (PubChem CID 101345849) has the molecular formula C16H21N3O5S and a molecular weight of 367.43 g/mol. Its IUPAC name is ethyl 5-[4-(benzenesulfonyloxymethyl)triazol-1-yl]pentanoate.

Molecular Properties

Compound Nameethyl 5-[4-(benzenesulfonyloxymethyl)triazol-1-yl]pentanoate
PubChem CID101345849
Molecular FormulaC16H21N3O5S
Molecular Weight367.43 g/mol
Exact Mass367.12
IUPAC Nameethyl 5-[4-(benzenesulfonyloxymethyl)triazol-1-yl]pentanoate
SMILESCCOC(=O)CCCCn1cc(COS(=O)(=O)c2ccccc2)nn1
InChIInChI=1S/C16H21N3O5S/c1-2-23-16(20)10-6-7-11-19-12-14(17-18-19)13-24-25(21,22)15-8-4-3-5-9-15/h3-5,8-9,12H,2,6-7,10-11,13H2,1H3
InChIKeyOTVJOZVZIPTSHL-UHFFFAOYSA-N
XLogP1.92
TPSA100.38 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.43
LogP ≤ 51.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

ethyl 5-[4-(acetyloxymethyl)triazol-1-yl]pentanoate
CID 71503779
ethyl 3-[4-(methylsulfonylmethyl)triazol-1-yl]propanoate
CID 82208989
ethyl 5-(1-ethyltriazol-4-yl)pentanoate
CID 137386738
ethyl 3-(4-pentyltriazol-1-yl)propanoate
CID 139241705
ethyl 4-(4-propan-2-yltriazol-1-yl)butanoate
CID 164942287
[2-(benzenesulfonyloxy)-2-oxoethyl] decanoate
CID 22164590
ethyl 4-[4-[(4-amino-2-oxo-1,3,5-triazin-1-yl)methyl]triazol-1-yl]butanoate
CID 177372056
ethyl 5-[4-[(4-oxo-1-tritylpiperidin-3-ylidene)methyl]triazol-1-yl]pentanoate
CID 68767244
bis[[1-(2-phenylethyl)triazol-4-yl]methyl] propanedioate
CID 70688213
ethyl 2-[4-[(2-fluorophenoxy)methyl]triazol-1-yl]acetate
CID 166241840
N-butyl-4-[4-(phenoxymethyl)triazol-1-yl]butanamide
CID 119055237
4-(methylsulfonylmethyl)-1-(4-phenoxybutyl)triazole
CID 94945269

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[4-(benzenesulfonyloxymethyl)triazol-1-yl]pentanoate?
The IUPAC name of ethyl 5-[4-(benzenesulfonyloxymethyl)triazol-1-yl]pentanoate (CID 101345849) is ethyl 5-[4-(benzenesulfonyloxymethyl)triazol-1-yl]pentanoate.
What is the SMILES notation for ethyl 5-[4-(benzenesulfonyloxymethyl)triazol-1-yl]pentanoate?
The canonical SMILES for ethyl 5-[4-(benzenesulfonyloxymethyl)triazol-1-yl]pentanoate is CCOC(=O)CCCCn1cc(COS(=O)(=O)c2ccccc2)nn1.
What is the InChIKey of ethyl 5-[4-(benzenesulfonyloxymethyl)triazol-1-yl]pentanoate?
The InChIKey is OTVJOZVZIPTSHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O5S/c1-2-23-16(20)10-6-7-11-19-12-14(17-18-19)13-24-25(21,22)15-8-4-3-5-9-15/h3-5,8-9,12H,2,6-7,10-11,13H2,1H3.
What are the key properties of ethyl 5-[4-(benzenesulfonyloxymethyl)triazol-1-yl]pentanoate?
ethyl 5-[4-(benzenesulfonyloxymethyl)triazol-1-yl]pentanoate has a molecular weight of 367.43 g/mol, XLogP of 1.92, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[4-(benzenesulfonyloxymethyl)triazol-1-yl]pentanoate is sourced from PubChem (CID 101345849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).